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Molecule
2-Bromo-1-[3-Nitro-4-(Phenylmethoxy)Phenyl]Ethanone
CAS: 43229-01-2 · C15H12BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43229-01-2
- Molecular Formula
- C15H12BrNO4
- Molecular Mass
- 350.17 g/mol
Identifiers
CAS Registry Number
43229-01-2
SMILES
O=C(CBr)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChI Key
PBAAKBQGBSUCTG-UHFFFAOYSA-N
InChI
InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
Names and Synonyms
- 2-Bromo-1-[3-Nitro-4-(Phenylmethoxy)Phenyl]Ethanone Synonym
- Ethanone, 2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]- Synonym
- 2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone Synonym
- 4′-(Benzyloxy)-2-bromo-3′-nitroacetophenone Synonym
- 2-Bromo-4′-Benzyloxy-3′-nitroacetophenone Synonym
- 2-Bromo-1-(3-nitro-4-benzyloxyphenyl)ethanone Synonym
- 1-(Benzyloxy)-2-nitro-4-(2-bromoacetyl)benzene Synonym
- 4′-Benzyloxy-3′-nitro-2-bromoacetophenone Synonym
- 1-(4-(Benzyloxy)-3-nitrophenyl)-2-bromoethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.17 g/mol | CAS Common Chemistry |
| 350.16800000000006 g/mol | RDKit | |
| 350.168 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCC=2C=CC=CC2)C(=C1)N(=O)=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBAAKBQGBSUCTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 3.751400000000002 | RDKit |
| 3.7514 | RDKit | |
| Molar Refractivity | 81.99490000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 348.99496996399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 350.17 g/mol. Edit any field — others recompute live.
